Summary

IMPPAT Phytochemical identifier: IMPHY015287

Phytochemical name: (1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate

Synonymous chemical names:
2-methylpropanoic acid 2,2-dimethyl-1-(2-hydroxy-1-methylethyl) propyl ester

External chemical identifiers:
CID:156477, ChEBI:145717

---

Chemical structure information

SMILES:
OCC(C(C(C)(C)C)OC(=O)C(C)C)C

InChI:
InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3

InChIKey:
YXISVHDWGVMPGJ-UHFFFAOYSA-N

DeepSMILES:
OCCCCC)C)C))OC=O)CC)C)))))C

Functional groups:
CO, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.874

---

Chemical structure download